[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate

C11H16N2O2 — CID 118035515

IUPAC[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate
SMILESCC1(OC(N)=O)C[C@H]2CC(C#N)C[C@H]2C1
InChIInChI=1S/C11H16N2O2/c1-11(15-10(13)14)4-8-2-7(6-12)3-9(8)5-11/h7-9H,2-5H2,1H3,(H2,13,14)/t7?,8-,9+,11?
InChIKeyQCNPZWZSNWTTEY-SNWHPCCYSA-N
MW208.26 g/mol
LogP1.80
Rot. Bonds1

About [(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate

[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate (PubChem CID 118035515) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate.

Molecular Properties

Compound Name[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate
PubChem CID118035515
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate
SMILESCC1(OC(N)=O)C[C@H]2CC(C#N)C[C@H]2C1
InChIInChI=1S/C11H16N2O2/c1-11(15-10(13)14)4-8-2-7(6-12)3-9(8)5-11/h7-9H,2-5H2,1H3,(H2,13,14)/t7?,8-,9+,11?
InChIKeyQCNPZWZSNWTTEY-SNWHPCCYSA-N
XLogP1.80
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate?
The IUPAC name of [(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate (CID 118035515) is [(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate.
What is the SMILES notation for [(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate?
The canonical SMILES for [(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate is CC1(OC(N)=O)C[C@H]2CC(C#N)C[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate?
The InChIKey is QCNPZWZSNWTTEY-SNWHPCCYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(15-10(13)14)4-8-2-7(6-12)3-9(8)5-11/h7-9H,2-5H2,1H3,(H2,13,14)/t7?,8-,9+,11?.
What are the key properties of [(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate?
[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate has a molecular weight of 208.26 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl] carbamate is sourced from PubChem (CID 118035515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).